5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)

C86H81F9O17S6 — CID 158091667

IUPAC5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F3O7S.C18H13S.2C18H15S.2C7H9F3O5S/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;2*1-15H;2*5H,1,3H2,2H3,(H,12,13,14)/q;3*+1;;/p-3
InChIKeyFOEFUAUIKGOVSS-UHFFFAOYSA-K
MW1749.96 g/mol
LogP18.92
Rot. Bonds21

About 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)

5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) (PubChem CID 158091667) has the molecular formula C86H81F9O17S6 and a molecular weight of 1749.96 g/mol. Its IUPAC name is 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium).

Molecular Properties

Compound Name5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
PubChem CID158091667
Molecular FormulaC86H81F9O17S6
Molecular Weight1749.96 g/mol
Exact Mass1748.37
IUPAC Name5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F3O7S.C18H13S.2C18H15S.2C7H9F3O5S/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;2*1-15H;2*5H,1,3H2,2H3,(H,12,13,14)/q;3*+1;;/p-3
InChIKeyFOEFUAUIKGOVSS-UHFFFAOYSA-K
XLogP18.92
TPSA276.80 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001749.96
LogP ≤ 518.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
The IUPAC name of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) (CID 158091667) is 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium).
What is the SMILES notation for 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
The canonical SMILES for 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) is C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
The InChIKey is FOEFUAUIKGOVSS-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H23F3O7S.C18H13S.2C18H15S.2C7H9F3O5S/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;2*1-15H;2*5H,1,3H2,2H3,(H,12,13,14)/q;3*+1;;/p-3.
What are the key properties of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium)?
5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) has a molecular weight of 1749.96 g/mol, XLogP of 18.92, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(triphenylsulfanium) is sourced from PubChem (CID 158091667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).